3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 52 0 0 0 0 0 0 0999 V2000
-0.6174 0.4629 -2.0509 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8593 -1.2782 -0.1121 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7877 0.7511 -0.6793 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2217 1.8502 1.1259 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0879 1.6506 0.3639 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6629 2.1065 -0.7155 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5549 2.3058 -1.8854 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8142 -2.3158 1.3571 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2678 1.2331 1.7673 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5876 0.0574 -1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2297 1.3043 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9294 -1.3572 -1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4475 0.9905 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0586 0.3087 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2843 0.8529 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0570 -0.0519 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6039 1.2804 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1933 1.0634 -1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3790 -1.2495 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2635 -1.7577 -1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9114 -2.2647 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3290 0.0580 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0693 0.2292 1.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4691 2.3079 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5793 -3.0660 -0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2271 -3.5729 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8207 -1.0151 1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5612 -3.9735 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7554 2.7477 -1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0354 -2.1483 1.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3977 0.2523 2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7796 2.2379 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4944 0.6535 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0712 0.0501 -2.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0674 -1.0619 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8657 -1.9831 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9200 0.9631 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4244 -0.5896 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1427 3.1442 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6180 -3.3777 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4344 -4.2800 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7941 -0.9629 2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8070 -4.9920 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0243 3.7499 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3935 -3.0022 2.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8098 -0.5442 2.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4942 3.0139 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 11 2 0 0 0 0
5 13 2 0 0 0 0
6 15 1 0 0 0 0
6 29 2 0 0 0 0
7 18 2 0 0 0 0
7 29 1 0 0 0 0
8 19 1 0 0 0 0
8 30 2 0 0 0 0
9 31 2 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 17 1 0 0 0 0
12 20 2 0 0 0 0
12 21 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
20 25 1 0 0 0 0
20 35 1 0 0 0 0
21 26 2 0 0 0 0
21 36 1 0 0 0 0
22 27 2 0 0 0 0
22 37 1 0 0 0 0
23 31 1 0 0 0 0
23 38 1 0 0 0 0
24 32 2 0 0 0 0
24 39 1 0 0 0 0
25 28 2 0 0 0 0
25 40 1 0 0 0 0
26 28 1 0 0 0 0
26 41 1 0 0 0 0
27 30 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
30 45 1 0 0 0 0
31 46 1 0 0 0 0
32 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
4.2 InChl
InChI=1S/C23H15N7S2/c1-2-5-15(6-3-1)13-30-20(16-8-11-24-12-9-16)28-29-23(30)32-22-19-18(26-14-27-22)17-7-4-10-25-21(17)31-19/h1-12,14H,13H2
4.3 InChlKey
CBBXTGWSGPEJEE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CN2C(=NN=C2SC3=NC=NC4=C3SC5=C4C=CC=N5)C6=CC=NC=C6
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
